ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate

C16H22O5 — CID 107712930

IUPACethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1ccccc1CCO
InChIInChI=1S/C16H22O5/c1-4-20-15(19)16(2,3)14(18)11-21-13-8-6-5-7-12(13)9-10-17/h5-8,17H,4,9-11H2,1-3H3
InChIKeyLGAIMORCRMNDOJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.76
Rot. Bonds8

About ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate

ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate (PubChem CID 107712930) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate
PubChem CID107712930
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1ccccc1CCO
InChIInChI=1S/C16H22O5/c1-4-20-15(19)16(2,3)14(18)11-21-13-8-6-5-7-12(13)9-10-17/h5-8,17H,4,9-11H2,1-3H3
InChIKeyLGAIMORCRMNDOJ-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107659444
ethyl 2-[2-(2-hydroxyethyl)phenoxy]pentanoate
CID 107711619
ethyl 2-fluoro-2-[2-(2-hydroxyethyl)phenoxy]acetate
CID 107711553
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)phenoxy]ethanone
CID 107712866
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
CID 70146354
1-(4-fluorophenyl)-2-[2-(2-hydroxyethyl)phenoxy]ethanone
CID 107712874
1-(2-chlorophenyl)-2-[2-(2-hydroxyethyl)phenoxy]ethanone
CID 107712924
2-(2-pentoxyphenyl)ethanol
CID 91657515
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
methyl 5-[2-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)pentanoate
CID 107714016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate (CID 107712930) is ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)COc1ccccc1CCO.
What is the InChIKey of ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is LGAIMORCRMNDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-20-15(19)16(2,3)14(18)11-21-13-8-6-5-7-12(13)9-10-17/h5-8,17H,4,9-11H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate?
ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 294.35 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 107712930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).